3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid

C15H11BrN2O2 — CID 103235621

IUPAC3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid
SMILESN#Cc1ccc(NCc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C15H11BrN2O2/c16-14-7-11(15(19)20)3-4-12(14)9-18-13-5-1-10(8-17)2-6-13/h1-7,18H,9H2,(H,19,20)
InChIKeyTZQSEBCFIFOLNH-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.63
Rot. Bonds4

About 3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid

3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid (PubChem CID 103235621) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid
PubChem CID103235621
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid
SMILESN#Cc1ccc(NCc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C15H11BrN2O2/c16-14-7-11(15(19)20)3-4-12(14)9-18-13-5-1-10(8-17)2-6-13/h1-7,18H,9H2,(H,19,20)
InChIKeyTZQSEBCFIFOLNH-UHFFFAOYSA-N
XLogP3.63
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid
CID 103249521
3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249428
3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid
CID 103235612
4-[(4-cyano-2-methylphenyl)methylamino]benzamide
CID 114479640
3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
CID 103236930
4-[(2-bromo-5-chlorophenyl)methylamino]benzonitrile
CID 66159273
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid
CID 69201408
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 70545209

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid (CID 103235621) is 3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid is N#Cc1ccc(NCc2ccc(C(=O)O)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid?
The InChIKey is TZQSEBCFIFOLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c16-14-7-11(15(19)20)3-4-12(14)9-18-13-5-1-10(8-17)2-6-13/h1-7,18H,9H2,(H,19,20).
What are the key properties of 3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid?
3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid has a molecular weight of 331.17 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid is sourced from PubChem (CID 103235621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).